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Pr3SmMg

Alexandria ALEX

Alex-ID: agm005756830 · Space group: C2/m (#12)

Basic Information

Formula
Pr3SmMg
Alex-ID
agm005756830
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.57
ų
Cell a
10.1597
Å
Cell b
10.1597
Å
Cell c
9.1029
Å
α angle
76.27
°
β angle
76.27
°
γ angle
21.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmMg
Pr
6.00 · 60.0%
Sm
2.00 · 20.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.0136
eV/atom
Corrected total energy
-41.4757
eV
Raw total energy
-41.4757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
12.6078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8156_spg2

Decomposition

Pr2SmMg3 PrSm4 Pr

Computed at

2023-07-09 10:07:11.231030

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756830).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005756830
data_agm005756830
_cell_length_a     10.15975
_cell_length_b     10.15975
_cell_length_c     9.10288
_cell_angle_alpha  76.26814
_cell_angle_beta   76.26814
_cell_angle_gamma  21.52751
_cell_volume       334.56908
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.29736 0.29736 0.82786 1.00000
  Pr2 Pr 0.70264 0.70264 0.17214 1.00000
  Pr3 Pr 0.49866 0.49866 0.26354 1.00000
  Pr4 Pr 0.68701 0.68701 0.62710 1.00000
  Pr5 Pr 0.50134 0.50134 0.73646 1.00000
  Pr6 Pr 0.31299 0.31299 0.37290 1.00000
  Sm1 Sm 0.09961 0.09961 0.95696 1.00000
  Sm2 Sm 0.90039 0.90039 0.04304 1.00000
  Mg1 Mg 0.90611 0.90611 0.55825 1.00000
  Mg2 Mg 0.09389 0.09389 0.44175 1.00000
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